CID 97978

Ethyl 2-nitropropionate

Structural Information

Molecular Formula
C5H9NO4
SMILES
CCOC(=O)C(C)[N+](=O)[O-]
InChI
InChI=1S/C5H9NO4/c1-3-10-5(7)4(2)6(8)9/h4H,3H2,1-2H3
InChIKey
ZXBGJDZWJJFFQY-UHFFFAOYSA-N
Compound name
ethyl 2-nitropropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

84
Patents

147.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.060436 128.0
[M+Na]+ 170.042378 134.9
[M-H]- 146.045884 128.7
[M+NH4]+ 165.086983 148.6
[M+K]+ 186.016318 132.3
[M+H-H2O]+ 130.050420 128.2
[M+HCOO]- 192.051361 152.3
[M+CH3COO]- 206.067011 169.1
[M+Na-2H]- 168.027826 134.0
[M]+ 147.05261142 128.7
[M]- 147.05370858 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe